1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea

C18H30N8S4 — CID 54013020

About 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea

1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 54013020) has the molecular formula C18H30N8S4 and a molecular weight of 486.76 g/mol. Its IUPAC name is 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea
• PubChem CID: 54013020
• Molecular Formula: C18H30N8S4
• Molecular Weight: 486.76 g/mol
• Exact Mass: 486.15
• IUPAC Name: 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea
• SMILES: Cc1[nH]cnc1CSCCN/C(N)=N/CCCNC(=S)NCCSCc1nccs1
• InChI: InChI=1S/C18H30N8S4/c1-14-15(26-13-25-14)11-28-8-5-22-17(19)21-3-2-4-23-18(27)24-6-9-29-12-16-20-7-10-30-16/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,25,26)(H3,19,21,22)(H2,23,24,27)
• InChIKey: KTRYLLZQUGHSEV-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 116.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.76
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea?

The IUPAC name of 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea (CID 54013020) is 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea.

What is the SMILES notation for 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea?

The canonical SMILES for 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea is Cc1[nH]cnc1CSCCN/C(N)=N/CCCNC(=S)NCCSCc1nccs1.

What is the InChIKey of 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea?

The InChIKey is KTRYLLZQUGHSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8S4/c1-14-15(26-13-25-14)11-28-8-5-22-17(19)21-3-2-4-23-18(27)24-6-9-29-12-16-20-7-10-30-16/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,25,26)(H3,19,21,22)(H2,23,24,27).

What are the key properties of 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea?

1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 486.76 g/mol, XLogP of 2.10, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[amino-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 54013020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).