1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C16H22BrN3OS2 — CID 11945942

IUPAC1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H22BrN3OS2/c1-10-4-3-5-13(11(10)2)18-16(22)20-19-15(21)9-7-12-6-8-14(17)23-12/h6-11,13H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/b9-7+/t10-,11-,13+/m1/s1
InChIKeyLVWZYBUEVSANCH-OTIQPIPWSA-N
MW416.41 g/mol
LogP3.84
Rot. Bonds3

About 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11945942) has the molecular formula C16H22BrN3OS2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11945942
Molecular FormulaC16H22BrN3OS2
Molecular Weight416.41 g/mol
Exact Mass415.04
IUPAC Name1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H22BrN3OS2/c1-10-4-3-5-13(11(10)2)18-16(22)20-19-15(21)9-7-12-6-8-14(17)23-12/h6-11,13H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/b9-7+/t10-,11-,13+/m1/s1
InChIKeyLVWZYBUEVSANCH-OTIQPIPWSA-N
XLogP3.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945945
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945870
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 11936417
1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945892
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 11937196

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11945942) is 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is LVWZYBUEVSANCH-OTIQPIPWSA-N. The full InChI is InChI=1S/C16H22BrN3OS2/c1-10-4-3-5-13(11(10)2)18-16(22)20-19-15(21)9-7-12-6-8-14(17)23-12/h6-11,13H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/b9-7+/t10-,11-,13+/m1/s1.
What are the key properties of 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 416.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11945942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).