1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea

C14H19N3OS — CID 9425446

IUPAC1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)15-13(19)17-16-12(18)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18)(H2,15,17,19)/b10-9+
InChIKeyAWAYADPOWQGGAX-MDZDMXLPSA-N
MW277.39 g/mol
LogP1.99
Rot. Bonds2

About 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea

1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (PubChem CID 9425446) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
PubChem CID9425446
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)15-13(19)17-16-12(18)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18)(H2,15,17,19)/b10-9+
InChIKeyAWAYADPOWQGGAX-MDZDMXLPSA-N
XLogP1.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.99
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-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9425913
1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 9425502
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
1-benzamido-3-tert-butylthiourea
CID 2743091
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
CID 9425987

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (CID 9425446) is 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The InChIKey is AWAYADPOWQGGAX-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-14(2,3)15-13(19)17-16-12(18)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18)(H2,15,17,19)/b10-9+.
What are the key properties of 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea has a molecular weight of 277.39 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9425446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).