1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea

C16H22N6OS3 — CID 8625599

IUPAC1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C16H22N6OS3/c1-22-11-18-21-16(22)26-10-12-4-6-13(7-5-12)14(23)19-20-15(24)17-8-3-9-25-2/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H2,17,20,24)
InChIKeyMSEVSMAUAHHISK-UHFFFAOYSA-N
MW410.59 g/mol
LogP1.97
Rot. Bonds8

About 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea

1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea (PubChem CID 8625599) has the molecular formula C16H22N6OS3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
PubChem CID8625599
Molecular FormulaC16H22N6OS3
Molecular Weight410.59 g/mol
Exact Mass410.10
IUPAC Name1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C16H22N6OS3/c1-22-11-18-21-16(22)26-10-12-4-6-13(7-5-12)14(23)19-20-15(24)17-8-3-9-25-2/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H2,17,20,24)
InChIKeyMSEVSMAUAHHISK-UHFFFAOYSA-N
XLogP1.97
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24636444
1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8625064
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
4-(diethylamino)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7434268
N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239850

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea (CID 8625599) is 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea is CSCCCNC(=S)NNC(=O)c1ccc(CSc2nncn2C)cc1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea?
The InChIKey is MSEVSMAUAHHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS3/c1-22-11-18-21-16(22)26-10-12-4-6-13(7-5-12)14(23)19-20-15(24)17-8-3-9-25-2/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H2,17,20,24).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea?
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea has a molecular weight of 410.59 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea is sourced from PubChem (CID 8625599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).