1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea

C15H24N8S4 — CID 54474933

IUPAC1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCc1[nH]cnc1CSCCNC(=S)NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C15H24N8S4/c1-10-12(21-9-20-10)8-26-5-3-19-14(24)18-2-4-25-6-11-7-27-15(22-11)23-13(16)17/h7,9H,2-6,8H2,1H3,(H,20,21)(H2,18,19,24)(H4,16,17,22,23)
InChIKeyXKXDHGCPOBYRDB-UHFFFAOYSA-N
MW444.68 g/mol
LogP1.71
Rot. Bonds11

About 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea

1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea (PubChem CID 54474933) has the molecular formula C15H24N8S4 and a molecular weight of 444.68 g/mol. Its IUPAC name is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
PubChem CID54474933
Molecular FormulaC15H24N8S4
Molecular Weight444.68 g/mol
Exact Mass444.10
IUPAC Name1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCc1[nH]cnc1CSCCNC(=S)NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C15H24N8S4/c1-10-12(21-9-20-10)8-26-5-3-19-14(24)18-2-4-25-6-11-7-27-15(22-11)23-13(16)17/h7,9H,2-6,8H2,1H3,(H,20,21)(H2,18,19,24)(H4,16,17,22,23)
InChIKeyXKXDHGCPOBYRDB-UHFFFAOYSA-N
XLogP1.71
TPSA130.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.68
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea (CID 54474933) is 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea is Cc1[nH]cnc1CSCCNC(=S)NCCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The InChIKey is XKXDHGCPOBYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8S4/c1-10-12(21-9-20-10)8-26-5-3-19-14(24)18-2-4-25-6-11-7-27-15(22-11)23-13(16)17/h7,9H,2-6,8H2,1H3,(H,20,21)(H2,18,19,24)(H4,16,17,22,23).
What are the key properties of 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea has a molecular weight of 444.68 g/mol, XLogP of 1.71, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 54474933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).