1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea

C24H42N12O2S2 — CID 122203590

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C24H42N12O2S2/c1-15-17(39-21(27)33-15)9-7-13-29-19(25)35-23(37)31-11-5-3-4-6-12-32-24(38)36-20(26)30-14-8-10-18-16(2)34-22(28)40-18/h3-14H2,1-2H3,(H2,27,33)(H2,28,34)(H4,25,29,31,35,37)(H4,26,30,32,36,38)
InChIKeySBPUVHAWHNXRJE-UHFFFAOYSA-N
MW594.82 g/mol
LogP1.73
Rot. Bonds15

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea (PubChem CID 122203590) has the molecular formula C24H42N12O2S2 and a molecular weight of 594.82 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea
PubChem CID122203590
Molecular FormulaC24H42N12O2S2
Molecular Weight594.82 g/mol
Exact Mass594.30
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C24H42N12O2S2/c1-15-17(39-21(27)33-15)9-7-13-29-19(25)35-23(37)31-11-5-3-4-6-12-32-24(38)36-20(26)30-14-8-10-18-16(2)34-22(28)40-18/h3-14H2,1-2H3,(H2,27,33)(H2,28,34)(H4,25,29,31,35,37)(H4,26,30,32,36,38)
InChIKeySBPUVHAWHNXRJE-UHFFFAOYSA-N
XLogP1.73
TPSA236.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 51.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea (CID 122203590) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea?
The InChIKey is SBPUVHAWHNXRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N12O2S2/c1-15-17(39-21(27)33-15)9-7-13-29-19(25)35-23(37)31-11-5-3-4-6-12-32-24(38)36-20(26)30-14-8-10-18-16(2)34-22(28)40-18/h3-14H2,1-2H3,(H2,27,33)(H2,28,34)(H4,25,29,31,35,37)(H4,26,30,32,36,38).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea has a molecular weight of 594.82 g/mol, XLogP of 1.73, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexyl]urea is sourced from PubChem (CID 122203590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).