[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide

C16H28Br2N4S2 — CID 86645725

IUPAC[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide
SMILESBr.Br.CC(C)c1cc(C(C)C)c(CNC(N)=S)cc1CNC(N)=S
InChIInChI=1S/C16H26N4S2.2BrH/c1-9(2)13-6-14(10(3)4)12(8-20-16(18)22)5-11(13)7-19-15(17)21;;/h5-6,9-10H,7-8H2,1-4H3,(H3,17,19,21)(H3,18,20,22);2*1H
InChIKeyOBRBLQONNXZXGB-UHFFFAOYSA-N
MW500.37 g/mol
LogP3.76
Rot. Bonds6

About [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide

[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide (PubChem CID 86645725) has the molecular formula C16H28Br2N4S2 and a molecular weight of 500.37 g/mol. Its IUPAC name is [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide.

Molecular Properties

Compound Name[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide
PubChem CID86645725
Molecular FormulaC16H28Br2N4S2
Molecular Weight500.37 g/mol
Exact Mass498.01
IUPAC Name[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide
SMILESBr.Br.CC(C)c1cc(C(C)C)c(CNC(N)=S)cc1CNC(N)=S
InChIInChI=1S/C16H26N4S2.2BrH/c1-9(2)13-6-14(10(3)4)12(8-20-16(18)22)5-11(13)7-19-15(17)21;;/h5-6,9-10H,7-8H2,1-4H3,(H3,17,19,21)(H3,18,20,22);2*1H
InChIKeyOBRBLQONNXZXGB-UHFFFAOYSA-N
XLogP3.76
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide?
The IUPAC name of [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide (CID 86645725) is [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide.
What is the SMILES notation for [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide?
The canonical SMILES for [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide is Br.Br.CC(C)c1cc(C(C)C)c(CNC(N)=S)cc1CNC(N)=S.
What is the InChIKey of [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide?
The InChIKey is OBRBLQONNXZXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S2.2BrH/c1-9(2)13-6-14(10(3)4)12(8-20-16(18)22)5-11(13)7-19-15(17)21;;/h5-6,9-10H,7-8H2,1-4H3,(H3,17,19,21)(H3,18,20,22);2*1H.
What are the key properties of [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide?
[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide has a molecular weight of 500.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide is sourced from PubChem (CID 86645725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).