1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea

C14H18BrN3OS — CID 9425913

IUPAC1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H18BrN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-8-10-6-4-5-7-11(10)15/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-8+
InChIKeyNUXYTSVDJHWPAD-CMDGGOBGSA-N
MW356.29 g/mol
LogP2.76
Rot. Bonds2

About 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea

1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea (PubChem CID 9425913) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
PubChem CID9425913
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H18BrN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-8-10-6-4-5-7-11(10)15/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-8+
InChIKeyNUXYTSVDJHWPAD-CMDGGOBGSA-N
XLogP2.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 9425502
1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
1-benzamido-3-tert-butylthiourea
CID 2743091
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
1-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]-3-phenylthiourea
CID 24644060
(Z)-3-(2-bromophenyl)-N-cyanoprop-2-enamide
CID 142584939
(E)-3-(2-bromophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9470661
(E)-3-(2-bromophenyl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713244

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The IUPAC name of 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea (CID 9425913) is 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The canonical SMILES for 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea?
The InChIKey is NUXYTSVDJHWPAD-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-8-10-6-4-5-7-11(10)15/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-8+.
What are the key properties of 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea?
1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea has a molecular weight of 356.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea is sourced from PubChem (CID 9425913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).