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

C14H18N4O3S — CID 9425502

IUPAC1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)15-13(22)17-16-12(19)9-8-10-6-4-5-7-11(10)18(20)21/h4-9H,1-3H3,(H,16,19)(H2,15,17,22)/b9-8+
InChIKeyVKTRGHCCLSKVFU-CMDGGOBGSA-N
MW322.39 g/mol
LogP1.90
Rot. Bonds3

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

1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9425502) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
PubChem CID9425502
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)15-13(22)17-16-12(19)9-8-10-6-4-5-7-11(10)18(20)21/h4-9H,1-3H3,(H,16,19)(H2,15,17,22)/b9-8+
InChIKeyVKTRGHCCLSKVFU-CMDGGOBGSA-N
XLogP1.90
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9425913
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431
4-bromo-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 26912181
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479330
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea (CID 9425502) is 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is VKTRGHCCLSKVFU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-14(2,3)15-13(22)17-16-12(19)9-8-10-6-4-5-7-11(10)18(20)21/h4-9H,1-3H3,(H,16,19)(H2,15,17,22)/b9-8+.
What are the key properties of 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea?
1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 322.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9425502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).