1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea

C25H44N8S6 — CID 91550747

IUPAC1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea
SMILESCCn1cc(S)n(C(N(CN(C(N)=S)C(n2c(S)cn(CC)c2=S)C(C)(C)CC)C(N)=S)C(C)(C)CC)c1=S
InChIInChI=1S/C25H44N8S6/c1-9-24(5,6)18(32-16(34)13-28(11-3)22(32)38)30(20(26)36)15-31(21(27)37)19(25(7,8)10-2)33-17(35)14-29(12-4)23(33)39/h13-14,18-19,34-35H,9-12,15H2,1-8H3,(H2,26,36)(H2,27,37)
InChIKeyUPEKYQUACSDTTB-UHFFFAOYSA-N
MW649.09 g/mol
LogP6.59
Rot. Bonds12

About 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea

1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea (PubChem CID 91550747) has the molecular formula C25H44N8S6 and a molecular weight of 649.09 g/mol. Its IUPAC name is 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea.

Molecular Properties

Compound Name1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea
PubChem CID91550747
Molecular FormulaC25H44N8S6
Molecular Weight649.09 g/mol
Exact Mass648.20
IUPAC Name1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea
SMILESCCn1cc(S)n(C(N(CN(C(N)=S)C(n2c(S)cn(CC)c2=S)C(C)(C)CC)C(N)=S)C(C)(C)CC)c1=S
InChIInChI=1S/C25H44N8S6/c1-9-24(5,6)18(32-16(34)13-28(11-3)22(32)38)30(20(26)36)15-31(21(27)37)19(25(7,8)10-2)33-17(35)14-29(12-4)23(33)39/h13-14,18-19,34-35H,9-12,15H2,1-8H3,(H2,26,36)(H2,27,37)
InChIKeyUPEKYQUACSDTTB-UHFFFAOYSA-N
XLogP6.59
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea?
The IUPAC name of 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea (CID 91550747) is 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea.
What is the SMILES notation for 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea?
The canonical SMILES for 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea is CCn1cc(S)n(C(N(CN(C(N)=S)C(n2c(S)cn(CC)c2=S)C(C)(C)CC)C(N)=S)C(C)(C)CC)c1=S.
What is the InChIKey of 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea?
The InChIKey is UPEKYQUACSDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N8S6/c1-9-24(5,6)18(32-16(34)13-28(11-3)22(32)38)30(20(26)36)15-31(21(27)37)19(25(7,8)10-2)33-17(35)14-29(12-4)23(33)39/h13-14,18-19,34-35H,9-12,15H2,1-8H3,(H2,26,36)(H2,27,37).
What are the key properties of 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea?
1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea has a molecular weight of 649.09 g/mol, XLogP of 6.59, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[carbamothioyl-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]amino]methyl]-1-[1-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2-dimethylbutyl]thiourea is sourced from PubChem (CID 91550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).