1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea

C22H25N5OS2 — CID 25197490

IUPAC1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(-c3nnc(NC4CCCCC4)s3)cc2)cc1
InChIInChI=1S/C22H25N5OS2/c1-28-19-13-11-18(12-14-19)24-21(29)23-17-9-7-15(8-10-17)20-26-27-22(30-20)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,27)(H2,23,24,29)
InChIKeyKAQDMHIPFZVGCG-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea

1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 25197490) has the molecular formula C22H25N5OS2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea
PubChem CID25197490
Molecular FormulaC22H25N5OS2
Molecular Weight439.61 g/mol
Exact Mass439.15
IUPAC Name1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(-c3nnc(NC4CCCCC4)s3)cc2)cc1
InChIInChI=1S/C22H25N5OS2/c1-28-19-13-11-18(12-14-19)24-21(29)23-17-9-7-15(8-10-17)20-26-27-22(30-20)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,27)(H2,23,24,29)
InChIKeyKAQDMHIPFZVGCG-UHFFFAOYSA-N
XLogP5.77
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea
CID 25197356
N-cyclopentyl-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 67326802
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
N-cyclopentyl-4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 8850714
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 42737473
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea
CID 132524450
1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
CID 3002888
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8674430
N-[4-(cycloheptylamino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112985000
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea (CID 25197490) is 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(-c3nnc(NC4CCCCC4)s3)cc2)cc1.
What is the InChIKey of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is KAQDMHIPFZVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2/c1-28-19-13-11-18(12-14-19)24-21(29)23-17-9-7-15(8-10-17)20-26-27-22(30-20)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,27)(H2,23,24,29).
What are the key properties of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea?
1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 439.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 25197490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).